| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1N=CNC2C3CC(C3)NC12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.52503 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.23455 |
| InChI | InChI=1/C9H17N3/c1-5-8-9(11-4-10-5)6-2-7(3-6)12-8/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.41472 |
| Input SMILES | C=C1N=CNC2C3CC(C3)NC12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-8-9(11-4-10-5)6-2-7(3-6)12-8/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m0/s1 |
| Total Energy | -511.406377 |
| Entropy | 1.430086D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.405432 |
| Standard InChI Key | InChIKey=HVFGSILZXNATAS-VRGHQRLXSA-N |
| Final Isomeric SMILES | C[C@@H]1NCN[C@@H]2C3CC(C3)N[C@@H]12 |
| SMILES | C[C@@H]1NCN[C@H]2[C@H]1N[C@@H]1C[C@H]2C1 |
| Gibbs energy | -511.44807 |
| Thermal correction to Energy | 0.242893 |
| Thermal correction to Enthalpy | 0.243838 |
| Thermal correction to Gibbs energy | 0.2012 |
